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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128d dummy_mask,cutoff_mask;
108 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
109 __m128d one = _mm_set1_pd(1.0);
110 __m128d two = _mm_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = _mm_set1_pd(rcutoff_scalar);
143 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
145 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
146 rvdw = _mm_set1_pd(fr->rvdw);
148 /* Avoid stupid compiler warnings */
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
174 fix0 = _mm_setzero_pd();
175 fiy0 = _mm_setzero_pd();
176 fiz0 = _mm_setzero_pd();
177 fix1 = _mm_setzero_pd();
178 fiy1 = _mm_setzero_pd();
179 fiz1 = _mm_setzero_pd();
180 fix2 = _mm_setzero_pd();
181 fiy2 = _mm_setzero_pd();
182 fiz2 = _mm_setzero_pd();
183 fix3 = _mm_setzero_pd();
184 fiy3 = _mm_setzero_pd();
185 fiz3 = _mm_setzero_pd();
187 /* Reset potential sums */
188 velecsum = _mm_setzero_pd();
189 vvdwsum = _mm_setzero_pd();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
195 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
201 /* load j atom coordinates */
202 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_pd(ix0,jx0);
207 dy00 = _mm_sub_pd(iy0,jy0);
208 dz00 = _mm_sub_pd(iz0,jz0);
209 dx10 = _mm_sub_pd(ix1,jx0);
210 dy10 = _mm_sub_pd(iy1,jy0);
211 dz10 = _mm_sub_pd(iz1,jz0);
212 dx20 = _mm_sub_pd(ix2,jx0);
213 dy20 = _mm_sub_pd(iy2,jy0);
214 dz20 = _mm_sub_pd(iz2,jz0);
215 dx30 = _mm_sub_pd(ix3,jx0);
216 dy30 = _mm_sub_pd(iy3,jy0);
217 dz30 = _mm_sub_pd(iz3,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
221 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
222 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
223 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
227 rinv30 = gmx_mm_invsqrt_pd(rsq30);
229 rinvsq00 = gmx_mm_inv_pd(rsq00);
230 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
231 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
232 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
234 /* Load parameters for j particles */
235 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
239 fjx0 = _mm_setzero_pd();
240 fjy0 = _mm_setzero_pd();
241 fjz0 = _mm_setzero_pd();
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 if (gmx_mm_any_lt(rsq00,rcutoff2))
250 /* Compute parameters for interactions between i and j atoms */
251 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
252 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
254 /* LENNARD-JONES DISPERSION/REPULSION */
256 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
257 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
258 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
259 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
260 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
261 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
263 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
265 /* Update potential sum for this i atom from the interaction with this j atom. */
266 vvdw = _mm_and_pd(vvdw,cutoff_mask);
267 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
271 fscal = _mm_and_pd(fscal,cutoff_mask);
273 /* Calculate temporary vectorial force */
274 tx = _mm_mul_pd(fscal,dx00);
275 ty = _mm_mul_pd(fscal,dy00);
276 tz = _mm_mul_pd(fscal,dz00);
278 /* Update vectorial force */
279 fix0 = _mm_add_pd(fix0,tx);
280 fiy0 = _mm_add_pd(fiy0,ty);
281 fiz0 = _mm_add_pd(fiz0,tz);
283 fjx0 = _mm_add_pd(fjx0,tx);
284 fjy0 = _mm_add_pd(fjy0,ty);
285 fjz0 = _mm_add_pd(fjz0,tz);
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 if (gmx_mm_any_lt(rsq10,rcutoff2))
296 r10 = _mm_mul_pd(rsq10,rinv10);
298 /* Compute parameters for interactions between i and j atoms */
299 qq10 = _mm_mul_pd(iq1,jq0);
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = _mm_mul_pd(r10,ewtabscale);
305 ewitab = _mm_cvttpd_epi32(ewrt);
306 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
307 ewitab = _mm_slli_epi32(ewitab,2);
308 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
309 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
310 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
311 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
312 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
314 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
315 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
316 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
317 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
319 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_pd(velec,cutoff_mask);
323 velecsum = _mm_add_pd(velecsum,velec);
327 fscal = _mm_and_pd(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx10);
331 ty = _mm_mul_pd(fscal,dy10);
332 tz = _mm_mul_pd(fscal,dz10);
334 /* Update vectorial force */
335 fix1 = _mm_add_pd(fix1,tx);
336 fiy1 = _mm_add_pd(fiy1,ty);
337 fiz1 = _mm_add_pd(fiz1,tz);
339 fjx0 = _mm_add_pd(fjx0,tx);
340 fjy0 = _mm_add_pd(fjy0,ty);
341 fjz0 = _mm_add_pd(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq20,rcutoff2))
352 r20 = _mm_mul_pd(rsq20,rinv20);
354 /* Compute parameters for interactions between i and j atoms */
355 qq20 = _mm_mul_pd(iq2,jq0);
357 /* EWALD ELECTROSTATICS */
359 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
360 ewrt = _mm_mul_pd(r20,ewtabscale);
361 ewitab = _mm_cvttpd_epi32(ewrt);
362 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
363 ewitab = _mm_slli_epi32(ewitab,2);
364 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
365 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
366 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
367 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
368 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
369 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
370 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
371 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
372 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
373 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
375 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _mm_and_pd(velec,cutoff_mask);
379 velecsum = _mm_add_pd(velecsum,velec);
383 fscal = _mm_and_pd(fscal,cutoff_mask);
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_pd(fscal,dx20);
387 ty = _mm_mul_pd(fscal,dy20);
388 tz = _mm_mul_pd(fscal,dz20);
390 /* Update vectorial force */
391 fix2 = _mm_add_pd(fix2,tx);
392 fiy2 = _mm_add_pd(fiy2,ty);
393 fiz2 = _mm_add_pd(fiz2,tz);
395 fjx0 = _mm_add_pd(fjx0,tx);
396 fjy0 = _mm_add_pd(fjy0,ty);
397 fjz0 = _mm_add_pd(fjz0,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_mm_any_lt(rsq30,rcutoff2))
408 r30 = _mm_mul_pd(rsq30,rinv30);
410 /* Compute parameters for interactions between i and j atoms */
411 qq30 = _mm_mul_pd(iq3,jq0);
413 /* EWALD ELECTROSTATICS */
415 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
416 ewrt = _mm_mul_pd(r30,ewtabscale);
417 ewitab = _mm_cvttpd_epi32(ewrt);
418 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
419 ewitab = _mm_slli_epi32(ewitab,2);
420 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
421 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
422 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
423 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
424 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
425 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
426 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
427 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
428 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
429 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
431 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_pd(velec,cutoff_mask);
435 velecsum = _mm_add_pd(velecsum,velec);
439 fscal = _mm_and_pd(fscal,cutoff_mask);
441 /* Calculate temporary vectorial force */
442 tx = _mm_mul_pd(fscal,dx30);
443 ty = _mm_mul_pd(fscal,dy30);
444 tz = _mm_mul_pd(fscal,dz30);
446 /* Update vectorial force */
447 fix3 = _mm_add_pd(fix3,tx);
448 fiy3 = _mm_add_pd(fiy3,ty);
449 fiz3 = _mm_add_pd(fiz3,tz);
451 fjx0 = _mm_add_pd(fjx0,tx);
452 fjy0 = _mm_add_pd(fjy0,ty);
453 fjz0 = _mm_add_pd(fjz0,tz);
457 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
459 /* Inner loop uses 182 flops */
466 j_coord_offsetA = DIM*jnrA;
468 /* load j atom coordinates */
469 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
472 /* Calculate displacement vector */
473 dx00 = _mm_sub_pd(ix0,jx0);
474 dy00 = _mm_sub_pd(iy0,jy0);
475 dz00 = _mm_sub_pd(iz0,jz0);
476 dx10 = _mm_sub_pd(ix1,jx0);
477 dy10 = _mm_sub_pd(iy1,jy0);
478 dz10 = _mm_sub_pd(iz1,jz0);
479 dx20 = _mm_sub_pd(ix2,jx0);
480 dy20 = _mm_sub_pd(iy2,jy0);
481 dz20 = _mm_sub_pd(iz2,jz0);
482 dx30 = _mm_sub_pd(ix3,jx0);
483 dy30 = _mm_sub_pd(iy3,jy0);
484 dz30 = _mm_sub_pd(iz3,jz0);
486 /* Calculate squared distance and things based on it */
487 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
488 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
489 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
490 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
492 rinv10 = gmx_mm_invsqrt_pd(rsq10);
493 rinv20 = gmx_mm_invsqrt_pd(rsq20);
494 rinv30 = gmx_mm_invsqrt_pd(rsq30);
496 rinvsq00 = gmx_mm_inv_pd(rsq00);
497 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
498 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
499 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
501 /* Load parameters for j particles */
502 jq0 = _mm_load_sd(charge+jnrA+0);
503 vdwjidx0A = 2*vdwtype[jnrA+0];
505 fjx0 = _mm_setzero_pd();
506 fjy0 = _mm_setzero_pd();
507 fjz0 = _mm_setzero_pd();
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_mm_any_lt(rsq00,rcutoff2))
516 /* Compute parameters for interactions between i and j atoms */
517 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
519 /* LENNARD-JONES DISPERSION/REPULSION */
521 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
522 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
523 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
524 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
525 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
526 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
528 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 vvdw = _mm_and_pd(vvdw,cutoff_mask);
532 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
533 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
537 fscal = _mm_and_pd(fscal,cutoff_mask);
539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_pd(fscal,dx00);
543 ty = _mm_mul_pd(fscal,dy00);
544 tz = _mm_mul_pd(fscal,dz00);
546 /* Update vectorial force */
547 fix0 = _mm_add_pd(fix0,tx);
548 fiy0 = _mm_add_pd(fiy0,ty);
549 fiz0 = _mm_add_pd(fiz0,tz);
551 fjx0 = _mm_add_pd(fjx0,tx);
552 fjy0 = _mm_add_pd(fjy0,ty);
553 fjz0 = _mm_add_pd(fjz0,tz);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq10,rcutoff2))
564 r10 = _mm_mul_pd(rsq10,rinv10);
566 /* Compute parameters for interactions between i and j atoms */
567 qq10 = _mm_mul_pd(iq1,jq0);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_pd(r10,ewtabscale);
573 ewitab = _mm_cvttpd_epi32(ewrt);
574 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
575 ewitab = _mm_slli_epi32(ewitab,2);
576 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
577 ewtabD = _mm_setzero_pd();
578 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
579 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
580 ewtabFn = _mm_setzero_pd();
581 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
582 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
583 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
584 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
585 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
587 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velec = _mm_and_pd(velec,cutoff_mask);
591 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
592 velecsum = _mm_add_pd(velecsum,velec);
596 fscal = _mm_and_pd(fscal,cutoff_mask);
598 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_pd(fscal,dx10);
602 ty = _mm_mul_pd(fscal,dy10);
603 tz = _mm_mul_pd(fscal,dz10);
605 /* Update vectorial force */
606 fix1 = _mm_add_pd(fix1,tx);
607 fiy1 = _mm_add_pd(fiy1,ty);
608 fiz1 = _mm_add_pd(fiz1,tz);
610 fjx0 = _mm_add_pd(fjx0,tx);
611 fjy0 = _mm_add_pd(fjy0,ty);
612 fjz0 = _mm_add_pd(fjz0,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq20,rcutoff2))
623 r20 = _mm_mul_pd(rsq20,rinv20);
625 /* Compute parameters for interactions between i and j atoms */
626 qq20 = _mm_mul_pd(iq2,jq0);
628 /* EWALD ELECTROSTATICS */
630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
631 ewrt = _mm_mul_pd(r20,ewtabscale);
632 ewitab = _mm_cvttpd_epi32(ewrt);
633 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm_setzero_pd();
637 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
638 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
639 ewtabFn = _mm_setzero_pd();
640 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
641 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
642 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
643 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
644 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
646 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_and_pd(velec,cutoff_mask);
650 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
651 velecsum = _mm_add_pd(velecsum,velec);
655 fscal = _mm_and_pd(fscal,cutoff_mask);
657 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_pd(fscal,dx20);
661 ty = _mm_mul_pd(fscal,dy20);
662 tz = _mm_mul_pd(fscal,dz20);
664 /* Update vectorial force */
665 fix2 = _mm_add_pd(fix2,tx);
666 fiy2 = _mm_add_pd(fiy2,ty);
667 fiz2 = _mm_add_pd(fiz2,tz);
669 fjx0 = _mm_add_pd(fjx0,tx);
670 fjy0 = _mm_add_pd(fjy0,ty);
671 fjz0 = _mm_add_pd(fjz0,tz);
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 if (gmx_mm_any_lt(rsq30,rcutoff2))
682 r30 = _mm_mul_pd(rsq30,rinv30);
684 /* Compute parameters for interactions between i and j atoms */
685 qq30 = _mm_mul_pd(iq3,jq0);
687 /* EWALD ELECTROSTATICS */
689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
690 ewrt = _mm_mul_pd(r30,ewtabscale);
691 ewitab = _mm_cvttpd_epi32(ewrt);
692 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
693 ewitab = _mm_slli_epi32(ewitab,2);
694 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
695 ewtabD = _mm_setzero_pd();
696 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
697 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
698 ewtabFn = _mm_setzero_pd();
699 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
700 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
701 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
702 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
703 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
705 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm_and_pd(velec,cutoff_mask);
709 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
710 velecsum = _mm_add_pd(velecsum,velec);
714 fscal = _mm_and_pd(fscal,cutoff_mask);
716 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
718 /* Calculate temporary vectorial force */
719 tx = _mm_mul_pd(fscal,dx30);
720 ty = _mm_mul_pd(fscal,dy30);
721 tz = _mm_mul_pd(fscal,dz30);
723 /* Update vectorial force */
724 fix3 = _mm_add_pd(fix3,tx);
725 fiy3 = _mm_add_pd(fiy3,ty);
726 fiz3 = _mm_add_pd(fiz3,tz);
728 fjx0 = _mm_add_pd(fjx0,tx);
729 fjy0 = _mm_add_pd(fjy0,ty);
730 fjz0 = _mm_add_pd(fjz0,tz);
734 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
736 /* Inner loop uses 182 flops */
739 /* End of innermost loop */
741 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
742 f+i_coord_offset,fshift+i_shift_offset);
745 /* Update potential energies */
746 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
747 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
749 /* Increment number of inner iterations */
750 inneriter += j_index_end - j_index_start;
752 /* Outer loop uses 26 flops */
755 /* Increment number of outer iterations */
758 /* Update outer/inner flops */
760 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
763 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse2_double
764 * Electrostatics interaction: Ewald
765 * VdW interaction: LennardJones
766 * Geometry: Water4-Particle
767 * Calculate force/pot: Force
770 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse2_double
771 (t_nblist * gmx_restrict nlist,
772 rvec * gmx_restrict xx,
773 rvec * gmx_restrict ff,
774 t_forcerec * gmx_restrict fr,
775 t_mdatoms * gmx_restrict mdatoms,
776 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
777 t_nrnb * gmx_restrict nrnb)
779 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
780 * just 0 for non-waters.
781 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
782 * jnr indices corresponding to data put in the four positions in the SIMD register.
784 int i_shift_offset,i_coord_offset,outeriter,inneriter;
785 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
787 int j_coord_offsetA,j_coord_offsetB;
788 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
790 real *shiftvec,*fshift,*x,*f;
791 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
793 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
795 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
797 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
799 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
800 int vdwjidx0A,vdwjidx0B;
801 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
802 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
803 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
804 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
805 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
806 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
809 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
812 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
813 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
815 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
817 __m128d dummy_mask,cutoff_mask;
818 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
819 __m128d one = _mm_set1_pd(1.0);
820 __m128d two = _mm_set1_pd(2.0);
826 jindex = nlist->jindex;
828 shiftidx = nlist->shift;
830 shiftvec = fr->shift_vec[0];
831 fshift = fr->fshift[0];
832 facel = _mm_set1_pd(fr->epsfac);
833 charge = mdatoms->chargeA;
834 nvdwtype = fr->ntype;
836 vdwtype = mdatoms->typeA;
838 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
839 ewtab = fr->ic->tabq_coul_F;
840 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
841 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
843 /* Setup water-specific parameters */
844 inr = nlist->iinr[0];
845 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
846 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
847 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
848 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
850 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
851 rcutoff_scalar = fr->rcoulomb;
852 rcutoff = _mm_set1_pd(rcutoff_scalar);
853 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
855 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
856 rvdw = _mm_set1_pd(fr->rvdw);
858 /* Avoid stupid compiler warnings */
866 /* Start outer loop over neighborlists */
867 for(iidx=0; iidx<nri; iidx++)
869 /* Load shift vector for this list */
870 i_shift_offset = DIM*shiftidx[iidx];
872 /* Load limits for loop over neighbors */
873 j_index_start = jindex[iidx];
874 j_index_end = jindex[iidx+1];
876 /* Get outer coordinate index */
878 i_coord_offset = DIM*inr;
880 /* Load i particle coords and add shift vector */
881 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
882 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
884 fix0 = _mm_setzero_pd();
885 fiy0 = _mm_setzero_pd();
886 fiz0 = _mm_setzero_pd();
887 fix1 = _mm_setzero_pd();
888 fiy1 = _mm_setzero_pd();
889 fiz1 = _mm_setzero_pd();
890 fix2 = _mm_setzero_pd();
891 fiy2 = _mm_setzero_pd();
892 fiz2 = _mm_setzero_pd();
893 fix3 = _mm_setzero_pd();
894 fiy3 = _mm_setzero_pd();
895 fiz3 = _mm_setzero_pd();
897 /* Start inner kernel loop */
898 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
901 /* Get j neighbor index, and coordinate index */
904 j_coord_offsetA = DIM*jnrA;
905 j_coord_offsetB = DIM*jnrB;
907 /* load j atom coordinates */
908 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
911 /* Calculate displacement vector */
912 dx00 = _mm_sub_pd(ix0,jx0);
913 dy00 = _mm_sub_pd(iy0,jy0);
914 dz00 = _mm_sub_pd(iz0,jz0);
915 dx10 = _mm_sub_pd(ix1,jx0);
916 dy10 = _mm_sub_pd(iy1,jy0);
917 dz10 = _mm_sub_pd(iz1,jz0);
918 dx20 = _mm_sub_pd(ix2,jx0);
919 dy20 = _mm_sub_pd(iy2,jy0);
920 dz20 = _mm_sub_pd(iz2,jz0);
921 dx30 = _mm_sub_pd(ix3,jx0);
922 dy30 = _mm_sub_pd(iy3,jy0);
923 dz30 = _mm_sub_pd(iz3,jz0);
925 /* Calculate squared distance and things based on it */
926 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
927 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
928 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
929 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
931 rinv10 = gmx_mm_invsqrt_pd(rsq10);
932 rinv20 = gmx_mm_invsqrt_pd(rsq20);
933 rinv30 = gmx_mm_invsqrt_pd(rsq30);
935 rinvsq00 = gmx_mm_inv_pd(rsq00);
936 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
937 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
938 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
940 /* Load parameters for j particles */
941 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
942 vdwjidx0A = 2*vdwtype[jnrA+0];
943 vdwjidx0B = 2*vdwtype[jnrB+0];
945 fjx0 = _mm_setzero_pd();
946 fjy0 = _mm_setzero_pd();
947 fjz0 = _mm_setzero_pd();
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
953 if (gmx_mm_any_lt(rsq00,rcutoff2))
956 /* Compute parameters for interactions between i and j atoms */
957 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
958 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
960 /* LENNARD-JONES DISPERSION/REPULSION */
962 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
963 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
965 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
969 fscal = _mm_and_pd(fscal,cutoff_mask);
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_pd(fscal,dx00);
973 ty = _mm_mul_pd(fscal,dy00);
974 tz = _mm_mul_pd(fscal,dz00);
976 /* Update vectorial force */
977 fix0 = _mm_add_pd(fix0,tx);
978 fiy0 = _mm_add_pd(fiy0,ty);
979 fiz0 = _mm_add_pd(fiz0,tz);
981 fjx0 = _mm_add_pd(fjx0,tx);
982 fjy0 = _mm_add_pd(fjy0,ty);
983 fjz0 = _mm_add_pd(fjz0,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 if (gmx_mm_any_lt(rsq10,rcutoff2))
994 r10 = _mm_mul_pd(rsq10,rinv10);
996 /* Compute parameters for interactions between i and j atoms */
997 qq10 = _mm_mul_pd(iq1,jq0);
999 /* EWALD ELECTROSTATICS */
1001 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1002 ewrt = _mm_mul_pd(r10,ewtabscale);
1003 ewitab = _mm_cvttpd_epi32(ewrt);
1004 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1005 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1007 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1008 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1010 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1014 fscal = _mm_and_pd(fscal,cutoff_mask);
1016 /* Calculate temporary vectorial force */
1017 tx = _mm_mul_pd(fscal,dx10);
1018 ty = _mm_mul_pd(fscal,dy10);
1019 tz = _mm_mul_pd(fscal,dz10);
1021 /* Update vectorial force */
1022 fix1 = _mm_add_pd(fix1,tx);
1023 fiy1 = _mm_add_pd(fiy1,ty);
1024 fiz1 = _mm_add_pd(fiz1,tz);
1026 fjx0 = _mm_add_pd(fjx0,tx);
1027 fjy0 = _mm_add_pd(fjy0,ty);
1028 fjz0 = _mm_add_pd(fjz0,tz);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 if (gmx_mm_any_lt(rsq20,rcutoff2))
1039 r20 = _mm_mul_pd(rsq20,rinv20);
1041 /* Compute parameters for interactions between i and j atoms */
1042 qq20 = _mm_mul_pd(iq2,jq0);
1044 /* EWALD ELECTROSTATICS */
1046 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1047 ewrt = _mm_mul_pd(r20,ewtabscale);
1048 ewitab = _mm_cvttpd_epi32(ewrt);
1049 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1050 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1052 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1053 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1055 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1059 fscal = _mm_and_pd(fscal,cutoff_mask);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_pd(fscal,dx20);
1063 ty = _mm_mul_pd(fscal,dy20);
1064 tz = _mm_mul_pd(fscal,dz20);
1066 /* Update vectorial force */
1067 fix2 = _mm_add_pd(fix2,tx);
1068 fiy2 = _mm_add_pd(fiy2,ty);
1069 fiz2 = _mm_add_pd(fiz2,tz);
1071 fjx0 = _mm_add_pd(fjx0,tx);
1072 fjy0 = _mm_add_pd(fjy0,ty);
1073 fjz0 = _mm_add_pd(fjz0,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm_any_lt(rsq30,rcutoff2))
1084 r30 = _mm_mul_pd(rsq30,rinv30);
1086 /* Compute parameters for interactions between i and j atoms */
1087 qq30 = _mm_mul_pd(iq3,jq0);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _mm_mul_pd(r30,ewtabscale);
1093 ewitab = _mm_cvttpd_epi32(ewrt);
1094 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1095 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1097 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1098 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1100 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1104 fscal = _mm_and_pd(fscal,cutoff_mask);
1106 /* Calculate temporary vectorial force */
1107 tx = _mm_mul_pd(fscal,dx30);
1108 ty = _mm_mul_pd(fscal,dy30);
1109 tz = _mm_mul_pd(fscal,dz30);
1111 /* Update vectorial force */
1112 fix3 = _mm_add_pd(fix3,tx);
1113 fiy3 = _mm_add_pd(fiy3,ty);
1114 fiz3 = _mm_add_pd(fiz3,tz);
1116 fjx0 = _mm_add_pd(fjx0,tx);
1117 fjy0 = _mm_add_pd(fjy0,ty);
1118 fjz0 = _mm_add_pd(fjz0,tz);
1122 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1124 /* Inner loop uses 150 flops */
1127 if(jidx<j_index_end)
1131 j_coord_offsetA = DIM*jnrA;
1133 /* load j atom coordinates */
1134 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1137 /* Calculate displacement vector */
1138 dx00 = _mm_sub_pd(ix0,jx0);
1139 dy00 = _mm_sub_pd(iy0,jy0);
1140 dz00 = _mm_sub_pd(iz0,jz0);
1141 dx10 = _mm_sub_pd(ix1,jx0);
1142 dy10 = _mm_sub_pd(iy1,jy0);
1143 dz10 = _mm_sub_pd(iz1,jz0);
1144 dx20 = _mm_sub_pd(ix2,jx0);
1145 dy20 = _mm_sub_pd(iy2,jy0);
1146 dz20 = _mm_sub_pd(iz2,jz0);
1147 dx30 = _mm_sub_pd(ix3,jx0);
1148 dy30 = _mm_sub_pd(iy3,jy0);
1149 dz30 = _mm_sub_pd(iz3,jz0);
1151 /* Calculate squared distance and things based on it */
1152 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1153 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1154 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1155 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1157 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1158 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1159 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1161 rinvsq00 = gmx_mm_inv_pd(rsq00);
1162 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1163 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1164 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1166 /* Load parameters for j particles */
1167 jq0 = _mm_load_sd(charge+jnrA+0);
1168 vdwjidx0A = 2*vdwtype[jnrA+0];
1170 fjx0 = _mm_setzero_pd();
1171 fjy0 = _mm_setzero_pd();
1172 fjz0 = _mm_setzero_pd();
1174 /**************************
1175 * CALCULATE INTERACTIONS *
1176 **************************/
1178 if (gmx_mm_any_lt(rsq00,rcutoff2))
1181 /* Compute parameters for interactions between i and j atoms */
1182 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1184 /* LENNARD-JONES DISPERSION/REPULSION */
1186 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1187 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1189 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1193 fscal = _mm_and_pd(fscal,cutoff_mask);
1195 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1197 /* Calculate temporary vectorial force */
1198 tx = _mm_mul_pd(fscal,dx00);
1199 ty = _mm_mul_pd(fscal,dy00);
1200 tz = _mm_mul_pd(fscal,dz00);
1202 /* Update vectorial force */
1203 fix0 = _mm_add_pd(fix0,tx);
1204 fiy0 = _mm_add_pd(fiy0,ty);
1205 fiz0 = _mm_add_pd(fiz0,tz);
1207 fjx0 = _mm_add_pd(fjx0,tx);
1208 fjy0 = _mm_add_pd(fjy0,ty);
1209 fjz0 = _mm_add_pd(fjz0,tz);
1213 /**************************
1214 * CALCULATE INTERACTIONS *
1215 **************************/
1217 if (gmx_mm_any_lt(rsq10,rcutoff2))
1220 r10 = _mm_mul_pd(rsq10,rinv10);
1222 /* Compute parameters for interactions between i and j atoms */
1223 qq10 = _mm_mul_pd(iq1,jq0);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm_mul_pd(r10,ewtabscale);
1229 ewitab = _mm_cvttpd_epi32(ewrt);
1230 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1231 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1232 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1233 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1235 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1239 fscal = _mm_and_pd(fscal,cutoff_mask);
1241 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1243 /* Calculate temporary vectorial force */
1244 tx = _mm_mul_pd(fscal,dx10);
1245 ty = _mm_mul_pd(fscal,dy10);
1246 tz = _mm_mul_pd(fscal,dz10);
1248 /* Update vectorial force */
1249 fix1 = _mm_add_pd(fix1,tx);
1250 fiy1 = _mm_add_pd(fiy1,ty);
1251 fiz1 = _mm_add_pd(fiz1,tz);
1253 fjx0 = _mm_add_pd(fjx0,tx);
1254 fjy0 = _mm_add_pd(fjy0,ty);
1255 fjz0 = _mm_add_pd(fjz0,tz);
1259 /**************************
1260 * CALCULATE INTERACTIONS *
1261 **************************/
1263 if (gmx_mm_any_lt(rsq20,rcutoff2))
1266 r20 = _mm_mul_pd(rsq20,rinv20);
1268 /* Compute parameters for interactions between i and j atoms */
1269 qq20 = _mm_mul_pd(iq2,jq0);
1271 /* EWALD ELECTROSTATICS */
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm_mul_pd(r20,ewtabscale);
1275 ewitab = _mm_cvttpd_epi32(ewrt);
1276 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1277 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1278 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1279 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1281 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1285 fscal = _mm_and_pd(fscal,cutoff_mask);
1287 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1289 /* Calculate temporary vectorial force */
1290 tx = _mm_mul_pd(fscal,dx20);
1291 ty = _mm_mul_pd(fscal,dy20);
1292 tz = _mm_mul_pd(fscal,dz20);
1294 /* Update vectorial force */
1295 fix2 = _mm_add_pd(fix2,tx);
1296 fiy2 = _mm_add_pd(fiy2,ty);
1297 fiz2 = _mm_add_pd(fiz2,tz);
1299 fjx0 = _mm_add_pd(fjx0,tx);
1300 fjy0 = _mm_add_pd(fjy0,ty);
1301 fjz0 = _mm_add_pd(fjz0,tz);
1305 /**************************
1306 * CALCULATE INTERACTIONS *
1307 **************************/
1309 if (gmx_mm_any_lt(rsq30,rcutoff2))
1312 r30 = _mm_mul_pd(rsq30,rinv30);
1314 /* Compute parameters for interactions between i and j atoms */
1315 qq30 = _mm_mul_pd(iq3,jq0);
1317 /* EWALD ELECTROSTATICS */
1319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1320 ewrt = _mm_mul_pd(r30,ewtabscale);
1321 ewitab = _mm_cvttpd_epi32(ewrt);
1322 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1323 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1324 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1325 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1327 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1331 fscal = _mm_and_pd(fscal,cutoff_mask);
1333 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1335 /* Calculate temporary vectorial force */
1336 tx = _mm_mul_pd(fscal,dx30);
1337 ty = _mm_mul_pd(fscal,dy30);
1338 tz = _mm_mul_pd(fscal,dz30);
1340 /* Update vectorial force */
1341 fix3 = _mm_add_pd(fix3,tx);
1342 fiy3 = _mm_add_pd(fiy3,ty);
1343 fiz3 = _mm_add_pd(fiz3,tz);
1345 fjx0 = _mm_add_pd(fjx0,tx);
1346 fjy0 = _mm_add_pd(fjy0,ty);
1347 fjz0 = _mm_add_pd(fjz0,tz);
1351 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1353 /* Inner loop uses 150 flops */
1356 /* End of innermost loop */
1358 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1359 f+i_coord_offset,fshift+i_shift_offset);
1361 /* Increment number of inner iterations */
1362 inneriter += j_index_end - j_index_start;
1364 /* Outer loop uses 24 flops */
1367 /* Increment number of outer iterations */
1370 /* Update outer/inner flops */
1372 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);